2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid

C14H14I3NO3 — CID 106742074

IUPAC2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H14I3NO3/c1-7-4-8(14(20)21)2-3-18(7)13(19)10-5-9(15)6-11(16)12(10)17/h5-8H,2-4H2,1H3,(H,20,21)
InChIKeyCRYWGGQBVOEGDX-UHFFFAOYSA-N
MW624.98 g/mol
LogP3.83
Rot. Bonds2

About 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid

2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid (PubChem CID 106742074) has the molecular formula C14H14I3NO3 and a molecular weight of 624.98 g/mol. Its IUPAC name is 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid
PubChem CID106742074
Molecular FormulaC14H14I3NO3
Molecular Weight624.98 g/mol
Exact Mass624.81
IUPAC Name2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H14I3NO3/c1-7-4-8(14(20)21)2-3-18(7)13(19)10-5-9(15)6-11(16)12(10)17/h5-8H,2-4H2,1H3,(H,20,21)
InChIKeyCRYWGGQBVOEGDX-UHFFFAOYSA-N
XLogP3.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.98
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid
CID 81125455
1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742259
(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid
CID 64713169
1-(2,4-difluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741867
1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741861
1-(2-fluoro-3-methylbenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742099
1-(2-hydroxy-4-methoxybenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741876
(4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63404859
1-(4-chloro-2-methoxybenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741789
1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
(2,4-dimethylpiperidin-1-yl)-(2-hydroxy-5-iodophenyl)methanone
CID 103522096

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid (CID 106742074) is 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is CRYWGGQBVOEGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14I3NO3/c1-7-4-8(14(20)21)2-3-18(7)13(19)10-5-9(15)6-11(16)12(10)17/h5-8H,2-4H2,1H3,(H,20,21).
What are the key properties of 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid?
2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 624.98 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106742074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).